1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea

C12H15F3N2O2 — CID 99714790

IUPAC1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea
SMILESCC(C)NC(=O)NOCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2/c1-8(2)16-11(18)17-19-7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyQGRXNIKIPACYBS-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.84
Rot. Bonds4

About 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea

1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea (PubChem CID 99714790) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea
PubChem CID99714790
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea
SMILESCC(C)NC(=O)NOCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2/c1-8(2)16-11(18)17-19-7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyQGRXNIKIPACYBS-UHFFFAOYSA-N
XLogP2.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea?
The IUPAC name of 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea (CID 99714790) is 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea?
The canonical SMILES for 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea is CC(C)NC(=O)NOCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea?
The InChIKey is QGRXNIKIPACYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-8(2)16-11(18)17-19-7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea?
1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea has a molecular weight of 276.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]urea is sourced from PubChem (CID 99714790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).